(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C86H114N6O22S2 — CID 158546108

About (3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 158546108) has the molecular formula C86H114N6O22S2 and a molecular weight of 1648.01 g/mol. Its IUPAC name is (3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: (3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 158546108
• Molecular Formula: C86H114N6O22S2
• Molecular Weight: 1648.01 g/mol
• Exact Mass: 1646.74
• IUPAC Name: (3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc(OC)cc4cc(OC)ccc34)CN2C(=O)[C@H]1CC(=O)OC1(C)COC1.CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc(OC)cc4cc(OC)ccc34)CN2C(=O)[C@H]1CC(=O)OC1(C)COC1
• InChI: InChI=1S/2C43H57N3O11S/c2*1-7-27-16-26(2)10-8-9-11-29-21-43(29,40(50)45-58(51,52)42(4)14-15-42)22-35(47)34-19-31(23-46(34)39(49)33(27)20-37(48)57-41(3)24-55-25-41)56-38-32-13-12-30(53-5)17-28(32)18-36(44-38)54-6/h2*9,11-13,17-18,26-27,29,31,33-34H,7-8,10,14-16,19-25H2,1-6H3,(H,45,50)/b2*11-9-/t26-,27+,29+,31+,33-,34-,43+;26-,27-,29-,31-,33+,34+,43-/m01/s1
• InChIKey: HPDBGZOXVPECAR-OSNUVDQCSA-N
• XLogP: 10.61
• TPSA: 353.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1648.01
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of (3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 158546108) is (3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for (3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for (3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc(OC)cc4cc(OC)ccc34)CN2C(=O)[C@H]1CC(=O)OC1(C)COC1.CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc(OC)cc4cc(OC)ccc34)CN2C(=O)[C@H]1CC(=O)OC1(C)COC1.

What is the InChIKey of (3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is HPDBGZOXVPECAR-OSNUVDQCSA-N. The full InChI is InChI=1S/2C43H57N3O11S/c2*1-7-27-16-26(2)10-8-9-11-29-21-43(29,40(50)45-58(51,52)42(4)14-15-42)22-35(47)34-19-31(23-46(34)39(49)33(27)20-37(48)57-41(3)24-55-25-41)56-38-32-13-12-30(53-5)17-28(32)18-36(44-38)54-6/h2*9,11-13,17-18,26-27,29,31,33-34H,7-8,10,14-16,19-25H2,1-6H3,(H,45,50)/b2*11-9-/t26-,27+,29+,31+,33-,34-,43+;26-,27-,29-,31-,33+,34+,43-/m01/s1.

What are the key properties of (3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 1648.01 g/mol, XLogP of 10.61, 22 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;(3-methyloxetan-3-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3,6-dimethoxyisoquinolin-1-yl)oxy-13-ethyl-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 158546108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).